기본 정보
- CAS
219944-22-6- 표준 SMILES
CC(=O)O[C@H]1[C@H](OC(C)=O)[C@]2(CO)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2CC1(C)C- InChIKey
DZYIELHHBYOOQY-HENVUBSDSA-N- 분자식
- C52H82O24
- 평균 분자량
- 1,091.2 g/mol
- 단동위원소 질량
- 1,090.51960348
개요
escin iv has been reported in Aesculus hippocastanum with data available.
이름 및 식별자
- 우선 이름
- Escin IV
- IUPAC
- (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-9,10-diacetyloxy-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid
이름 및 동의어
Escin IVPA6JDT4536UNII-PA6JDT45363beta-(2-o,4-o-Bis(beta-D-glucopyranosyl)-beta-D-glucopyranuronosyloxy)olean-12-ene-16alpha,21beta,22alpha,24,28-pentol 21,22-diacetatebeta-D-Glucopyranosiduronic acid, (3beta,4beta,16alpha,21beta,22alpha)-21,22-bis(acetyloxy)-16,23,28-trihydroxyolean-12-en-3-yl o-beta-D-glucopyranosyl-(1->2)-O-(beta-D-glucopyranosyl-(1->4))-219944-22-6.BETA.-D-GLUCOPYRANOSIDURONIC ACID, (3.BETA.,4.BETA.,16.ALPHA.,21.BETA.,22.ALPHA.)-21,22-BIS(ACETYLOXY)-16,23,28-TRIHYDROXYOLEAN-12-EN-3-YL O-.BETA.-D-GLUCOPYRANOSYL-(1->2)-O-(.BETA.-D-GLUCOPYRANOSYL-(1->4))-3.BETA.-(2-O,4-O-BIS(.BETA.-D-GLUCOPYRANOSYL)-.BETA.-D-GLUCOPYRANURONOSYLOXY)OLEAN-12-ENE-16.ALPHA.,21.BETA.,22.ALPHA.,24,28-PENTOL 21,22-DIACETATE(2S,3S,4S,5R,6R)-6-(((3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-9,10-diacetyloxy-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy)-4-hydroxy-3,5-bis(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)oxane-2-carboxylic acid(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-9,10-diacetyloxy-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid
물성
구조 계산 물성
- XLogP
- -0.5
- 극성 표면적
- 388 Ų
- 수소 결합 공여자 수
- 13
- 수소 결합 수용자 수
- 24
- 회전 가능 결합 수
- 15
- 무거운 원자 수
- 76
- 형식 전하
- 0
- 복잡도
- 2,160
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